[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone

C23H26N4O — CID 70746127

IUPAC[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
SMILESCc1ccc([C@@H]2CN(C(=O)c3cn[nH]c3-c3ccccc3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C23H26N4O/c1-16-9-11-17(12-10-16)20-14-27(15-21(20)26(2)3)23(28)19-13-24-25-22(19)18-7-5-4-6-8-18/h4-13,20-21H,14-15H2,1-3H3,(H,24,25)/t20-,21+/m0/s1
InChIKeyFPBXJZCEFCOWAT-LEWJYISDSA-N
MW374.49 g/mol
LogP3.55
Rot. Bonds4

About [(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone

[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone (PubChem CID 70746127) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is [(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
PubChem CID70746127
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
SMILESCc1ccc([C@@H]2CN(C(=O)c3cn[nH]c3-c3ccccc3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C23H26N4O/c1-16-9-11-17(12-10-16)20-14-27(15-21(20)26(2)3)23(28)19-13-24-25-22(19)18-7-5-4-6-8-18/h4-13,20-21H,14-15H2,1-3H3,(H,24,25)/t20-,21+/m0/s1
InChIKeyFPBXJZCEFCOWAT-LEWJYISDSA-N
XLogP3.55
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone (CID 70746127) is [(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone is Cc1ccc([C@@H]2CN(C(=O)c3cn[nH]c3-c3ccccc3)C[C@H]2N(C)C)cc1.
What is the InChIKey of [(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone?
The InChIKey is FPBXJZCEFCOWAT-LEWJYISDSA-N. The full InChI is InChI=1S/C23H26N4O/c1-16-9-11-17(12-10-16)20-14-27(15-21(20)26(2)3)23(28)19-13-24-25-22(19)18-7-5-4-6-8-18/h4-13,20-21H,14-15H2,1-3H3,(H,24,25)/t20-,21+/m0/s1.
What are the key properties of [(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone?
[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone has a molecular weight of 374.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 70746127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).